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Entry
CA01008                                                            

Classification
Carotenoid Name
Methyl hydroxy-3,4-dehydro-apo-8'-lycopenoate
IUPAC name Methyl 1-hydroxy-3,4-didehydro-1,2-dihydro-8'-apo-psi-caroten-8'-oate
Formula
C31H42O3
Molecular Weight 
462.646 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
11
Isomers 
  • Constitutional isomer: CA00792, CA00860, CA00838
  • InChI
    InChI=1S/C31H42O3/c1-25(15-9-10-16-26(2)21-13-23-29(5)30(32)34-8)17-11-18-27(3)19-12-20-28(4)22-14-24-31(6,7)33/h9-23,33H,24H2,1-8H3/b10-9+,17-11+,19-12+,21-13+,22-14+,25-15+,26-16+,27-18+,28-20+,29-23+
    InChIKey
    HOFMPCWXVPXFTB-TYVDVHELSA-N
    Canonical SMILES
    COC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=C/CC(O)(C)C)\C)\C)\C)/C)/C
    XLogP
    8.628
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    34
    TPSA
    (Topological Polar Surface Area) 
    46.530 Å2
    Source organisms
    Halobacillus halophilus (Ref.390) - Firmicutes - Bacilli
    References
  • Ref.390 : Ayako Osawa1, Yoko Ishii, Nao Sasamura, Marie Morita, Saskia Kocher, Volker Muller, Gerhard Sandmann, and Kazutoshi Shindo, The Journal of Antibiotics (2010) 63, 291–295, "Hydroxy-3,4-dehydro-apo-8'-lycopene and methyl hydroxy-3,4-dehydro-apo-8'-lycopenoate, novel C30 carotenoids produced by a mutant of marine bacterium Halobacillus halophilus".
  • CAS
    -
    Links to other DB

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